| 3:36:54 PM PST - Wed, Jan 4th 2012 |
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Hmmm, weird state. Can you post or send me or post the specific alpha and beta orbitals so I can understand the character you're trying to get to and understand what needs to be done. With a 0.4 S2, wonder if this a spin-contamination and the state is artificially low.
Also, you are not using symmetry in your Gaussian run either?
Bert
Quote: Dec 30th 10:52 amDear Bert,
I have tried "set mixang 30" to "set mixang 100", but failed to get the open shell singlet state of O3.
I also tried to combine "set mixang 30" with reading vectors from triplet, but still failed. The final result always leads to the close shell singlet state.
I have put in the input information of mine above.
Have you tried ozone before and successful? If you were successful, can you paste your input file for me?
Thanks a lot! |